2-{4-[2-(2-methoxyethoxy)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 614679
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)COCCOC)c1c(C#N)cccc1
• Canonical SMILES: COCCOCC(=O)N1CC(=O)N(CC1C)c1ccccc1C#N
• InChI: InChI=1S/C17H21N3O4/c1-13-10-20(15-6-4-3-5-14(15)9-18)16(21)11-19(13)17(22)12-24-8-7-23-2/h3-6,13H,7-8,10-12H2,1-2H3
• InChIKey: MBAKVUIACIRHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methoxyethoxy)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(2-methoxyethoxy)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(2-methoxyethoxy)acetyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.25631
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0734643
• LogD (pH = 7.4): 0.07346429
• Log P: 0.0734643
• 摩尔折射率: 87.4054 cm^3
• 极化性: 33.685688 Å^3
• 极化表面积: 82.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.34
• 极化表面积: 82.87 Å^2
• 可自由旋转的化学键: 6